N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide

C23H18ClN5O5 — CID 53116252

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C23H18ClN5O5/c1-28-21-16(10-26-20(27-21)14-3-5-15(24)6-4-14)22(31)29(23(28)32)11-19(30)25-9-13-2-7-17-18(8-13)34-12-33-17/h2-8,10H,9,11-12H2,1H3,(H,25,30)
InChIKeySBFMPIHSGNAZPR-UHFFFAOYSA-N
MW479.88 g/mol
LogP1.86
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide (PubChem CID 53116252) has the molecular formula C23H18ClN5O5 and a molecular weight of 479.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
PubChem CID53116252
Molecular FormulaC23H18ClN5O5
Molecular Weight479.88 g/mol
Exact Mass479.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C23H18ClN5O5/c1-28-21-16(10-26-20(27-21)14-3-5-15(24)6-4-14)22(31)29(23(28)32)11-19(30)25-9-13-2-7-17-18(8-13)34-12-33-17/h2-8,10H,9,11-12H2,1H3,(H,25,30)
InChIKeySBFMPIHSGNAZPR-UHFFFAOYSA-N
XLogP1.86
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide (CID 53116252) is N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide is Cn1c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
The InChIKey is SBFMPIHSGNAZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O5/c1-28-21-16(10-26-20(27-21)14-3-5-15(24)6-4-14)22(31)29(23(28)32)11-19(30)25-9-13-2-7-17-18(8-13)34-12-33-17/h2-8,10H,9,11-12H2,1H3,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide has a molecular weight of 479.88 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 53116252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).